methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24BrN3O3S — CID 126036433

About methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036433) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036433
• Molecular Formula: C25H24BrN3O3S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.07
• IUPAC Name: methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(N(C)C)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C25H24BrN3O3S/c1-5-18-21(24(31)32-4)22(16-9-7-6-8-10-16)29-23(30)20(33-25(29)27-18)14-15-11-12-19(28(2)3)17(26)13-15/h6-14,22H,5H2,1-4H3/b20-14-/t22-/m0/s1
• InChIKey: BKCGDQWTLHEQJO-PZHBDVNGSA-N
• XLogP: 3.63
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036433) is methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(N(C)C)c(Br)c3)c2=O)=N1.

What is the InChIKey of methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BKCGDQWTLHEQJO-PZHBDVNGSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-5-18-21(24(31)32-4)22(16-9-7-6-8-10-16)29-23(30)20(33-25(29)27-18)14-15-11-12-19(28(2)3)17(26)13-15/h6-14,22H,5H2,1-4H3/b20-14-/t22-/m0/s1.

What are the key properties of methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).